4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide

C21H25ClFNO3S — CID 67367927

IUPAC4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(CO)N(C/C=C/c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClFNO3S/c1-16(2)14-20(15-25)24(13-3-4-17-5-9-19(23)10-6-17)28(26,27)21-11-7-18(22)8-12-21/h3-12,16,20,25H,13-15H2,1-2H3/b4-3+
InChIKeyFFMFGZCUUCZMFM-ONEGZZNKSA-N
MW425.95 g/mol
LogP4.59
Rot. Bonds9

About 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide

4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 67367927) has the molecular formula C21H25ClFNO3S and a molecular weight of 425.95 g/mol. Its IUPAC name is 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
PubChem CID67367927
Molecular FormulaC21H25ClFNO3S
Molecular Weight425.95 g/mol
Exact Mass425.12
IUPAC Name4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(CO)N(C/C=C/c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClFNO3S/c1-16(2)14-20(15-25)24(13-3-4-17-5-9-19(23)10-6-17)28(26,27)21-11-7-18(22)8-12-21/h3-12,16,20,25H,13-15H2,1-2H3/b4-3+
InChIKeyFFMFGZCUUCZMFM-ONEGZZNKSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide (CID 67367927) is 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(CO)N(C/C=C/c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is FFMFGZCUUCZMFM-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H25ClFNO3S/c1-16(2)14-20(15-25)24(13-3-4-17-5-9-19(23)10-6-17)28(26,27)21-11-7-18(22)8-12-21/h3-12,16,20,25H,13-15H2,1-2H3/b4-3+.
What are the key properties of 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 425.95 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 67367927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).